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C₂₁H₂₃N₃O₂CAS 404950-80-7349.43 g/mol

Open in Covalent MOL file

Alkene Oxime Secondary amine

Properties

Molecular formula: C₂₁H₂₃N₃O₂
Molar mass: 349.43 g/mol
Exact mass: 349.1790 Da
logP: 4.17Crippen estimate
Polar surface area: 80.6 Å²
H-bond donors / acceptors: 4 / 3
Rotatable bonds: 7
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H301+H331 Toxic if swallowed or if inhaled97.2% of notifiers
H301 Toxic if swallowed98.6% of notifiers
H315 Causes skin irritation98.6% of notifiers
H318 Causes serious eye damage97.2% of notifiers
H331 Toxic if inhaled97.2% of notifiers
H360 May damage fertility or the unborn child97.2% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure97.2% of notifiers

Aggregated from 71 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

404950-80-7

SMILES

Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(O)=NO)cc1

InChIKey

FPOHNWQLNRZRFC-ZHACJKMWSA-N

InChI

InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+

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Names and synonyms

6 names

2-Propenamide, N-hydroxy-3-[4-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-, (2E)-
(2E)-N-Hydroxy-3-[4-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-2-propenamide
LBH 589
Farydak
NVP-LBH 589
NVP LBH 589

Work with Panobinostat

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Tryptoline16502-01-540 % similar 2-Methyltryptamine2731-06-840 % similar 2-Methyl-1H-indole-3-acetic acid1912-43-239 % similar 1H,2H,3H,4H,5H-Pyrido[4,3-b]indole6208-60-237 % similar Paprazine36417-86-433 % similar N-Hydroxy-3-(3-phenylsulfamoylphenyl)acrylamide414864-00-932 % similar Luzindole117946-91-531 % similar N,N′-Dibenzylethylenediamine diacetate122-75-830 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzoic acid (2Z)-2-(1-hexyl-1,2-dihydro-2-oxo-3H-indol-3-ylidene)hydrazide1048973-47-2

Elsewhere

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